tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane

C76H101ClF2N2O20 — CID 159332687

IUPACtert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane
SMILESCOCCl.COCOc1cc(N(C)C(=O)OC(C)(C)C)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C(/F)[C@@H](OCc1ccc(OC)cc1)[C@H]1OC(C)(C)O[C@H]1C/C=C/2.COc1ccc(CO[C@@H]2/C(F)=C\[C@@H](C)[C@H](C)OC(=O)c3c(O)cc(N(C)C(=O)OC(C)(C)C)cc3/C=C/C[C@@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C38H50FNO10.C36H46FNO9.C2H5ClO/c1-23-18-29(39)33(45-21-25-14-16-28(44-10)17-15-25)34-30(48-38(6,7)49-34)13-11-12-26-19-27(40(8)36(42)50-37(3,4)5)20-31(46-22-43-9)32(26)35(41)47-24(23)2;1-21-17-27(37)31(43-20-23-13-15-26(42-9)16-14-23)32-29(45-36(6,7)46-32)12-10-11-24-18-25(38(8)34(41)47-35(3,4)5)19-28(39)30(24)33(40)44-22(21)2;1-4-2-3/h11-12,14-20,23-24,30,33-34H,13,21-22H2,1-10H3;10-11,13-19,21-22,29,31-32,39H,12,20H2,1-9H3;2H2,1H3/b12-11+,29-18+;11-10+,27-17+;/t23-,24+,30+,33-,34+;21-,22+,29+,31-,32+;/m11./s1
InChIKeyLFDOGKGEYCNXHJ-YHMQDJLJSA-N
MW1436.09 g/mol
LogP15.76
Rot. Bonds14

About tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane

tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane (PubChem CID 159332687) has the molecular formula C76H101ClF2N2O20 and a molecular weight of 1436.09 g/mol. Its IUPAC name is tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane.

Molecular Properties

Compound Nametert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane
PubChem CID159332687
Molecular FormulaC76H101ClF2N2O20
Molecular Weight1436.09 g/mol
Exact Mass1434.66
IUPAC Nametert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane
SMILESCOCCl.COCOc1cc(N(C)C(=O)OC(C)(C)C)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C(/F)[C@@H](OCc1ccc(OC)cc1)[C@H]1OC(C)(C)O[C@H]1C/C=C/2.COc1ccc(CO[C@@H]2/C(F)=C\[C@@H](C)[C@H](C)OC(=O)c3c(O)cc(N(C)C(=O)OC(C)(C)C)cc3/C=C/C[C@@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C38H50FNO10.C36H46FNO9.C2H5ClO/c1-23-18-29(39)33(45-21-25-14-16-28(44-10)17-15-25)34-30(48-38(6,7)49-34)13-11-12-26-19-27(40(8)36(42)50-37(3,4)5)20-31(46-22-43-9)32(26)35(41)47-24(23)2;1-21-17-27(37)31(43-20-23-13-15-26(42-9)16-14-23)32-29(45-36(6,7)46-32)12-10-11-24-18-25(38(8)34(41)47-35(3,4)5)19-28(39)30(24)33(40)44-22(21)2;1-4-2-3/h11-12,14-20,23-24,30,33-34H,13,21-22H2,1-10H3;10-11,13-19,21-22,29,31-32,39H,12,20H2,1-9H3;2H2,1H3/b12-11+,29-18+;11-10+,27-17+;/t23-,24+,30+,33-,34+;21-,22+,29+,31-,32+;/m11./s1
InChIKeyLFDOGKGEYCNXHJ-YHMQDJLJSA-N
XLogP15.76
TPSA233.44 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001436.09
LogP ≤ 515.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane?
The IUPAC name of tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane (CID 159332687) is tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane.
What is the SMILES notation for tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane?
The canonical SMILES for tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane is COCCl.COCOc1cc(N(C)C(=O)OC(C)(C)C)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C(/F)[C@@H](OCc1ccc(OC)cc1)[C@H]1OC(C)(C)O[C@H]1C/C=C/2.COc1ccc(CO[C@@H]2/C(F)=C\[C@@H](C)[C@H](C)OC(=O)c3c(O)cc(N(C)C(=O)OC(C)(C)C)cc3/C=C/C[C@@H]3OC(C)(C)O[C@@H]32)cc1.
What is the InChIKey of tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane?
The InChIKey is LFDOGKGEYCNXHJ-YHMQDJLJSA-N. The full InChI is InChI=1S/C38H50FNO10.C36H46FNO9.C2H5ClO/c1-23-18-29(39)33(45-21-25-14-16-28(44-10)17-15-25)34-30(48-38(6,7)49-34)13-11-12-26-19-27(40(8)36(42)50-37(3,4)5)20-31(46-22-43-9)32(26)35(41)47-24(23)2;1-21-17-27(37)31(43-20-23-13-15-26(42-9)16-14-23)32-29(45-36(6,7)46-32)12-10-11-24-18-25(38(8)34(41)47-35(3,4)5)19-28(39)30(24)33(40)44-22(21)2;1-4-2-3/h11-12,14-20,23-24,30,33-34H,13,21-22H2,1-10H3;10-11,13-19,21-22,29,31-32,39H,12,20H2,1-9H3;2H2,1H3/b12-11+,29-18+;11-10+,27-17+;/t23-,24+,30+,33-,34+;21-,22+,29+,31-,32+;/m11./s1.
What are the key properties of tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane?
tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane has a molecular weight of 1436.09 g/mol, XLogP of 15.76, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-hydroxy-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;tert-butyl N-[(2E,5S,9S,10S,11E,13R,14S)-11-fluoro-18-(methoxymethoxy)-10-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-20-yl]-N-methylcarbamate;chloro(methoxy)methane is sourced from PubChem (CID 159332687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).